1-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)(2H5)propan-2-yl octadec-9-enoate

• ChemBase ID: 136232
• Molecular Formular: C55H102O6
• Molecular Mass: 859.39478
• Monoisotopic Mass: 858.76764098
• SMILES: C(C(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3
• InChIKey: JFISYPWOVQNHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)(^2H₅)propan-2-yl octadec-9-enoate
• IUPAC Traditional name: 1-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)(^2H₅)propan-2-yl octadec-9-enoate
• Synonyms: rac-Glyceryl-d5-2,3-dioleate-1-palmitate; rac-甘油-d5-2,3-二油酸酯-1-棕榈酸酯

Database IDs

• MDL Number: MFCD17015272
• PubChem SID: 162230503
• PubChem CID: 71309684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.978579
• LogD (pH = 7.4): 19.978579
• Log P: 19.978579
• Molar Refractivity: 261.9275 cm^3
• Polarizability: 103.888466 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 52
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % D
• Shipped in: dry ice
• Mol. Weight: mol wt 864.33 by atom % calculation
• Empirical Formula (Hill Notation): C55D5H97O6

DETAILS

Sigma Aldrich - 730076

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.